7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one

C22H19FN6OS — CID 121389944

IUPAC7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc3nc(C)sc3c1)n2Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN6OS/c1-3-28-12-24-20-19(28)21(30)27-22(29(20)11-14-4-6-15(23)7-5-14)26-16-8-9-17-18(10-16)31-13(2)25-17/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)
InChIKeyUZDUJDIMOBKLDR-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.46
Rot. Bonds5

About 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one

7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one (PubChem CID 121389944) has the molecular formula C22H19FN6OS and a molecular weight of 434.50 g/mol. Its IUPAC name is 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one.

Molecular Properties

Compound Name7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one
PubChem CID121389944
Molecular FormulaC22H19FN6OS
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC Name7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc3nc(C)sc3c1)n2Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN6OS/c1-3-28-12-24-20-19(28)21(30)27-22(29(20)11-14-4-6-15(23)7-5-14)26-16-8-9-17-18(10-16)31-13(2)25-17/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)
InChIKeyUZDUJDIMOBKLDR-UHFFFAOYSA-N
XLogP4.46
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one?
The IUPAC name of 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one (CID 121389944) is 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one.
What is the SMILES notation for 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one?
The canonical SMILES for 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc3nc(C)sc3c1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one?
The InChIKey is UZDUJDIMOBKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS/c1-3-28-12-24-20-19(28)21(30)27-22(29(20)11-14-4-6-15(23)7-5-14)26-16-8-9-17-18(10-16)31-13(2)25-17/h4-10,12H,3,11H2,1-2H3,(H,26,27,30).
What are the key properties of 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one?
7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one has a molecular weight of 434.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]purin-6-one is sourced from PubChem (CID 121389944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).